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Videos de Conceptos Relacionados

Metallic Solids02:37

Metallic Solids

Metallic solids such as crystals of copper, aluminum, and iron are formed by metal atoms. The structure of metallic crystals is often described as a uniform distribution of atomic nuclei within a “sea” of delocalized electrons. The atoms within such a metallic solid are held together by a unique force known as metallic bonding that gives rise to many useful and varied bulk properties.
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and malleability. Many...
Structures of Solids02:22

Structures of Solids

Solids in which the atoms, ions, or molecules are arranged in a definite repeating pattern are known as crystalline solids. Metals and ionic compounds typically form ordered, crystalline solids. A crystalline solid has a precise melting temperature because each atom or molecule of the same type is held in place with the same forces or energy. Amorphous solids or non-crystalline solids (or, sometimes, glasses) which lack an ordered internal structure and are randomly arranged. Substances that...
Electron Configurations02:46

Electron Configurations

Electron configurations and orbital diagrams can be determined by applying the Aufbau principle (each added electron occupies the subshell of lowest energy available), Pauli exclusion principle (no two electrons can have the same set of four quantum numbers), and Hund’s rule of maximum multiplicity (whenever possible, electrons retain unpaired spins in degenerate orbitals).
The relative energies of the subshells determine the order in which atomic orbitals are filled (1s, 2s, 2p, 3s, 3p, 4s,...
Naming Enantiomers02:21

Naming Enantiomers

The naming of enantiomers employs the Cahn–Ingold–Prelog rules that involve assigning priorities to different substituent groups at a chiral center. Each enantiomer, being a distinct molecule, is assigned a unique name by the Cahn–Ingold–Prelog (CIP) rules, also called the R–S system. The prefix R- or S- attached to the chiral centers in an enantiomer is dependent on the spatial arrangement of the four substituents on the chiral center. The R–S system essentially comprises three steps:...
Coordination Number and Geometry02:57

Coordination Number and Geometry

For transition metal complexes, the coordination number determines the geometry around the central metal ion. Table 1 compares coordination numbers to molecular geometry. The most common structures of the complexes in coordination compounds are octahedral, tetrahedral, and square planar.
Woodward–Hoffmann Selection Rules and Microscopic Reversibility01:34

Woodward–Hoffmann Selection Rules and Microscopic Reversibility

Electrocyclic reactions, cycloadditions, and sigmatropic rearrangements are concerted pericyclic reactions that proceed via a cyclic transition state. These reactions are stereospecific and regioselective. The stereochemistry of the products depends on the symmetry characteristics of the interacting orbitals and the reaction conditions. Accordingly, pericyclic reactions are classified as either symmetry-allowed or symmetry-forbidden. Woodward and Hoffmann presented the selection criteria for...

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Line Shape Analysis of Dynamic NMR Spectra for Characterizing Coordination Sphere Rearrangements at a Chiral Rhenium Polyhydride Complex
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Estructuras ordenadas en aleaciones binarias de renio a partir de cálculos de los primeros principios.

Ohad Levy1, Michal Jahnátek, Roman V Chepulskii

  • 1Department of Mechanical Engineering and Materials Science, Duke University, Durham, North Carolina 27708, USA.

Journal of the American Chemical Society
|December 15, 2010
PubMed
Resumen
Este resumen es generado por máquina.

Los datos de aleaciones de renio son escasos. Los cálculos exhaustivos de los primeros principios predicen estructuras estables en 20 de los 28 sistemas de metales de transición de renio, revelando muchos compuestos no reportados y sugiriendo la necesidad de una comprensión revisada.

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Área de la Ciencia:

  • Ciencia de los materiales Ciencia de los materiales.
  • Materiales computacionales Ciencia de la ciencia.
  • Química del estado sólido.

Sus antecedentes:

  • El renio (Re) es crucial para la catálisis y las superaleaciones.
  • Los datos experimentales y computacionales existentes sobre aleaciones Re binarias son limitados.
  • Solo una fracción de los sistemas Re de metales de transición están bien caracterizados.

Objetivo del estudio:

  • Investigar exhaustivamente la estabilidad de fase de las aleaciones binarias de metales de transición de Renio.
  • Para predecir estructuras ordenadas estables utilizando cálculos teóricos.
  • Para identificar nuevos compuestos potenciales y revisar la comprensión actual de los sistemas de aleación Re.

Principales métodos:

  • Utilizó cálculos de alto rendimiento basados en los primeros principios.
  • Investigó 28 sistemas binarios distintos de Renio y metales de transición.
  • Comparó las predicciones teóricas con los datos experimentales existentes.

Principales resultados:

  • Se predijeron estructuras ordenadas estables en 20 de los 28 sistemas Re. investigados.
  • Reproducido todos los compuestos conocidos en sistemas previamente caracterizados.
  • Se identificaron varios compuestos estables potencialmente no reportados.
  • Identificó 8 sistemas donde no se predice la formación de compuestos estables.

Conclusiones:

  • Las predicciones teóricas revelan un número significativamente mayor de sistemas de aleación Re formadores de compuestos de lo que se conocía anteriormente.
  • Se justifica una revisión extensa de la comprensión actual de los diagramas de fase de las aleaciones de Renio.
  • Los enfoques teóricos y experimentales combinados son esenciales para la caracterización precisa de las aleaciones.